OEOverlay

class OEOverlay

Note

With the default settings, the OEOverlay optimizes both shape and color.

The OEOverlay defined an interface for overlap optimization between a reference object (a molecule, grid or a shape query) and a fit molecule conformers.

The OEOverlay class defines the following public methods:

Constructors

OEOverlay()
OEOverlay(const OEOverlayOptions&)
OEOverlay(const OEOverlay&)

Default and copy constructors.

operator=

OEOverlay &operator=(const OEOverlay &)

BestOverlay

bool BestOverlay(OEBestOverlayScore& score, const OEChem::OEMCMolBase& fitmol,
const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>& pred)

Method optimizes the overlay between the reference object and the fit molecule conformers, and returns the best result, sorted based on the binary predicate pred. The predicate has a default setting of OEHighestTanimotoCombo. The reference object must be set using the SetupRef method, prior to calling this method.

GetOverlayOptions

const OEOverlayOptions& GetOverlayOptions() const

Returns a reference to the OEOverlayOptions instance as currently set. This defines options to calculate overlay.

Overlay

OESystem::OEIterBase<OEBestOverlayResults> *Overlay(const OEChem::OEMCMolBase&)

Method optimizes the overlay between the reference object and the fit molecule conformers. The reference object must be set using the SetupRef method, prior to calling this method.

See also

SetupRef

bool SetupRef(const OEChem::OEMolBase&)
bool SetupRef(const OESystem::OEScalarGrid&)
bool SetupRef(const OEShapeQuery&)

These method defines the interface for setting up the reference system for the OEOverlay instance with a molecule, grid or a shape query.

SortedOverlay

OESystem::OEIterBase<OEBestOverlayScore>* SortedOverlay(
    const OEChem::OEMCMolBase& fitmol, const unsigned maxHits,
    const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>& pred)

Method optimizes the overlay between the reference object and the fit molecule conformers, and returns the desired number of top hits defined by maxHits, sorted based on the binary predicate pred. The predicate has a default setting of OEHighestTanimotoCombo. The reference object must be set using the SetupRef method, prior to calling this method.

This method is specifically preferred over the Overlay method when working with molecules containing a large number of conformers, as the burden to store all the results associated with all the conformers can stress the memory limits of a machine.